Total energies of improved quasicrystal models

Journal Article · Mon Nov 25 00:00:00 EST 1991 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.67.3128· OSTI ID:5992993

Phillips, R; Deng, H; Carlsson, A E; Daw, M S ^[1]

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1. Sandia National Laboratories, Livermore, California 94550 and Washington University, St. Louis, Missouri (USA)

The first electronic total-energy calculations are performed on a 6D-3D projection model for the TiMn quasicrystal, as well as two refined models obtained by filling vacant spaces. The total energies correlate almost perfectly with the reduction of the vacant space, and suggest that future modeling efforts should concentrate on increasing the coordination number of Ti sites in the glue'' regions between the large icosahedral clusters which form the backbone of the structure.

• DOE Contract Number: FG02-84ER45130
• OSTI ID: 5992993
• Journal Information: Physical Review Letters; (United States), Vol. 67:22; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CRYSTAL MODELS
CRYSTALS
PHASE STUDIES
MANGANESE ALLOYS
TITANIUM ALLOYS
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
FREE ENERGY
SYMMETRY BREAKING
ALLOYS
ENERGY
MATHEMATICAL MODELS
PHYSICAL PROPERTIES
THERMODYNAMIC PROPERTIES
360602* - Other Materials- Structure & Phase Studies